PubChemLite - Benzenesulfonic acid, 4-(2-(3-(((1,1-dimethylethyl)amino)sulfonyl)-4-hydroxy-8-((methylsulfonyl)amino)-1-naphthalenyl)diazenyl)- (C21H24N4O8S3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NS(=O)(=O)C1=C(C2=C(C(=CC=C2)NS(=O)(=O)C)C(=C1)N=NC3=CC=C(C=C3)S(=O)(=O)O)O

InChI

InChI=1S/C21H24N4O8S3/c1-21(2,3)25-35(29,30)18-12-17(23-22-13-8-10-14(11-9-13)36(31,32)33)19-15(20(18)26)6-5-7-16(19)24-34(4,27)28/h5-12,24-26H,1-4H3,(H,31,32,33)

InChIKey

XFRJLKYCTFMGRC-UHFFFAOYSA-N

Compound name

4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	557.08288	223.5
[M+Na]+	579.06482	226.3
[M-H]-	555.06832	226.7
[M+NH4]+	574.10942	226.5
[M+K]+	595.03876	220.3
[M+H-H2O]+	539.07286	214.5
[M+HCOO]-	601.07380	228.3
[M+CH3COO]-	615.08945	251.3
[M+Na-2H]-	577.05027	237.0
[M]+	556.07505	227.5
[M]-	556.07615	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.08288

223.5

[M+Na]+

579.06482

226.3

[M-H]-

555.06832

226.7

[M+NH4]+

574.10942

226.5

[M+K]+

595.03876

220.3

[M+H-H2O]+

539.07286

214.5

[M+HCOO]-

601.07380

228.3

[M+CH3COO]-

615.08945

251.3

[M+Na-2H]-

577.05027

237.0

[M]+

556.07505

227.5

[M]-

556.07615

227.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzenesulfonic acid, 4-(2-(3-(((1,1-dimethylethyl)amino)sulfonyl)-4-hydroxy-8-((methylsulfonyl)amino)-1-naphthalenyl)diazenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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